2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-5-methoxyphenol

• ChemBase编号: 443791
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(cc(cc1)OC)O)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1O)OC)nc[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-3-24-9-6-16-18(22-13-21-16)20(24)7-10-23(11-8-20)19(26)15-5-4-14(27-2)12-17(15)25/h4-5,12-13,25H,3,6-11H2,1-2H3,(H,21,22)
• InChIKey: NPTUSUYMANOTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-5-methoxyphenol
• IUPAC传统名: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-5-methoxyphenol
• 别名: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-5-methoxyphenol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.79
• LOG S: -2.85
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.4664337
• LogD (pH = 7.4): 0.9387564
• Log P: 1.0637052
• 摩尔折射率: 103.9561 cm^3
• 极化性: 39.26896 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.242229
• 质子受体: 5
• 质子供体: 2